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dc.contributor.authorÖğrüç Ildız, Gülce
dc.contributor.authorNunes, Claudio M.
dc.contributor.authorFausto, Rui
dc.date.accessioned2017-10-30T12:14:48Z
dc.date.available2017-10-30T12:14:48Z
dc.date.issued2013-01-31
dc.identifier.issn1089-5639
dc.identifier.urihttp://hdl.handle.net/11413/1829
dc.identifier.urihttps://doi.org/10.1021/jp3107233
dc.description.abstractHydantoin (C3H4N2O2, 2,4-imidazolidinedione) was isolated in argon matrix at 10 K and its infrared spectrum and unimolecular photochemistry were investigated. The molecular structure of the compound was studied both at the DFT(B3LYP) and MP2 levels of approximation with valence triple- and quadruple-zeta basis sets (6-311++G(d,p); cc-pVQZ). It was concluded that the minima in the potential energy surfaces of the molecule correspond to C-1 symmetry structures. However, the energy barrier separating the two-equivalent-by-symmetry minima stays below their zero-point energy, which makes the C-s symmetry structure, which separates the two minima, the experimentally relevant one. The electronic structure of the molecule was studied in detail by performing the Natural Bond Orbital analysis of its electronic configuration within the DFT(B3LYP)/cc-pVQZ space. The infrared spectrum of the matrix isolated compound was fully assigned also with help of the theoretically predicted spectrum. Upon irradiation at lambda = 230 nm, matrix-isolated hydantoin was found to photofragment into isocyanic acid, CO, and methylenimine.tr_TR
dc.language.isoen_UStr_TR
dc.publisherAmer Inst Physics, 2 Huntington Quadrangle, Ste 1No1, Melville, Ny 11747-4501 USAtr_TR
dc.relationJournal Of Physical Chemistry Atr_TR
dc.subjectCambridge Structural Databasetr_TR
dc.subjectCrystal-Structurestr_TR
dc.subjectVibrational-Spectratr_TR
dc.subjectMp2 energytr_TR
dc.subjectAb Initiotr_TR
dc.subjectx-raytr_TR
dc.subjectHydrogentr_TR
dc.subjectSpectroscopytr_TR
dc.subjectDerivativestr_TR
dc.subjectDensitytr_TR
dc.subjectCambridge Yapısal Veri Tabanıtr_TR
dc.subjectKristal Yapılarıtr_TR
dc.subjectTitreşim-Spektrumlarıtr_TR
dc.subjectMp2 Enerjisitr_TR
dc.subjectAb Initiotr_TR
dc.subjectRöntgentr_TR
dc.subjectHidrojentr_TR
dc.subjectSpektroskopitr_TR
dc.subjectTürevlertr_TR
dc.subjectYoğunluktr_TR
dc.titleMatrix Isolation Infrared Spectra and Photochemistry of Hydantointr_TR
dc.typeArticletr_TR
dc.contributor.authorID107326tr_TR
dc.identifier.wos314492900004
dc.identifier.scopus2-s2.0-84874220996


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